Surface Acidity and As(V) Complexation of Iron Oxyhydroxides: Insights from First-Principles Molecular Dynamics Simulations
Yingchun Zhang, Xiandong Liu, Jun Cheng, Xiancai Lu
Abstract
data sets obtained are fundamental parameters that control the charging and adsorption behavior of iron oxyhydroxides and will be very useful in investigating the adsorption processes on these minerals. The pH-dependent complexation mechanisms of As(V) derived in this study would be helpful for the development of effective adsorbent materials and the prediction of the long-term behavior of As(V) in natural environments.
Topics & Concepts
LepidocrociteGoethiteAdsorptionChemistryDesorptionMolecular dynamicsAcid dissociation constantInorganic chemistryTitrationLayered double hydroxidesComputational chemistryPhysical chemistryAqueous solutionArsenic contamination and mitigationIron oxide chemistry and applicationsEnvironmental remediation with nanomaterials